[(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

C39H48N2O13 — CID 136627908

About [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

[(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (PubChem CID 136627908) has the molecular formula C39H48N2O13 and a molecular weight of 752.81 g/mol. Its IUPAC name is [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• PubChem CID: 136627908
• Molecular Formula: C39H48N2O13
• Molecular Weight: 752.81 g/mol
• Exact Mass: 752.32
• IUPAC Name: [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N\OC(C)=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
• InChI: InChI=1S/C39H48N2O13/c1-17-12-11-13-18(2)38(49)40-25-16-26(44)28-29(34(25)48)33(47)22(6)36-30(28)37(41-54-24(8)43)39(9,53-36)51-15-14-27(50-10)19(3)35(52-23(7)42)21(5)32(46)20(4)31(17)45/h11-17,19-21,27,31-32,35,45-47H,1-10H3,(H,40,49)/b12-11+,15-14+,18-13-,41-37+/t17-,19+,20+,21+,27-,31-,32+,35+,39-/m0/s1
• InChIKey: RZLUOHJIFCZGFD-OEHVDGPQSA-N
• XLogP: 3.71
• TPSA: 216.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.81
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The IUPAC name of [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (CID 136627908) is [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

What is the SMILES notation for [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The canonical SMILES for [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N\OC(C)=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O.

What is the InChIKey of [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The InChIKey is RZLUOHJIFCZGFD-OEHVDGPQSA-N. The full InChI is InChI=1S/C39H48N2O13/c1-17-12-11-13-18(2)38(49)40-25-16-26(44)28-29(34(25)48)33(47)22(6)36-30(28)37(41-54-24(8)43)39(9,53-36)51-15-14-27(50-10)19(3)35(52-23(7)42)21(5)32(46)20(4)31(17)45/h11-17,19-21,27,31-32,35,45-47H,1-10H3,(H,40,49)/b12-11+,15-14+,18-13-,41-37+/t17-,19+,20+,21+,27-,31-,32+,35+,39-/m0/s1.

What are the key properties of [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

[(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate has a molecular weight of 752.81 g/mol, XLogP of 3.71, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-acetyloxyimino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is sourced from PubChem (CID 136627908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).